Mrv0541 02231216202D          

 16 17  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02631

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)

> <INCHI_KEY>
InChIKey=QQHMKNYGKVVGCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.082878204693273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.057053323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11ClN4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9836705773283312

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
242.662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.725255263175931

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.845849993889812

> <JCHEM_PKA_STRONGEST_BASIC>
11.552614336081037

> <JCHEM_POLAR_SURFACE_AREA>
85.28999999999999

> <JCHEM_REFRACTIVITY>
69.88669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C9H11clN4O2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione

$$$$